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Xevinapant

E3L054976

Internal ID: BDB054976

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB054976/BDB054976.sdf

Basic Properties

Compound ID

E3L054976

Internal ID

BDB054976

Molecular formula

C32H43N5O4

Molecular weight

561.727000

Exact mass

561.331505

XLogP

2.6229

TPSA

110.8500

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

Ki unknown 1.90000000 nM
22 activity record(s) imported

InChIKey

LSXUTRRVVSPWDZ-MKKUMYSQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM50393505 (preferred) Xevinapant (source_name) BDBM50393505 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50393505	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50393505	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50393505	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50393505	Open	-	10.7270/Q2VD740T; 10.1021/jm101505d; 10.1021/acs.jmedchem.9b01108; 10.1021/acs.jmedchem.5b00706 PMID: 21443232; 31550155; 26218264
PubChem	CID25022340	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054976/BDB054976.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054976/BDB054976.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054976/BDB054976.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054976/BDB054976.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054976/BDB054976.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50393505	IC50	34 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50393505	IC50	35 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50393505	IC50	12 nM	High	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50393505	Ki	1.9 nM	Very high	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50393505	Ki	2.3 nM	Very high	DOI: 10.7270/Q2VD740T	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50393505	IC50	133 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50393505	IC50	22 nM	High	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50393505	IC50	44 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50393505	Ki	5.1 nM	Very high	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50393505	Ki	5.8 nM	Very high	DOI: 10.7270/Q2VD740T	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	IC50	42 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	IC50	225 nM	Moderate	DOI: 10.1021/jm101505d PMID: 21443232	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	IC50	48 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	EC50	34 nM	High	DOI: 10.1021/acs.jmedchem.5b00706 PMID: 26218264	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	Ki	25 nM	High	DOI: 10.7270/Q2VD740T	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50393505	Ki	66 nM	High	DOI: 10.1021/jm101505d PMID: 21443232	1